REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p0t_1_5 DATA FIRST_RESID 17 DATA SEQUENCE TPcVPAEcFD LLVRHcVAcG LLRTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.580 174.700 -0.201 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 18 P HA 0.402 nan 4.420 nan 0.000 0.270 18 P C 0.100 177.359 177.300 -0.068 0.000 1.221 18 P CA -0.338 62.684 63.100 -0.129 0.000 0.788 18 P CB 0.391 32.048 31.700 -0.071 0.000 0.904 19 c N -0.525 118.067 118.600 -0.012 0.000 2.345 19 c HA 0.330 4.900 4.570 -0.000 0.000 0.369 19 c C 0.842 174.947 174.090 0.025 0.000 1.273 19 c CA -0.841 55.507 56.329 0.031 0.000 2.310 19 c CB 0.922 43.488 42.510 0.093 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.019 122.951 119.914 0.030 0.000 2.901 20 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 20 V C -1.896 174.212 176.094 0.024 0.000 1.084 20 V CA -0.349 61.964 62.300 0.022 0.000 1.184 20 V CB -0.105 31.732 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.230 nan 4.420 nan 0.000 0.268 21 P C 0.354 177.666 177.300 0.019 0.000 1.208 21 P CA 1.025 64.135 63.100 0.017 0.000 0.777 21 P CB 0.441 32.148 31.700 0.012 0.000 0.875 22 A N 0.218 123.050 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 -0.000 0.000 0.252 22 A C 0.273 177.871 177.584 0.023 0.000 1.323 22 A CA 1.201 53.249 52.037 0.018 0.000 0.957 22 A CB -2.473 16.535 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.093 119.126 120.200 0.033 0.000 2.287 23 E HA 0.530 4.880 4.350 -0.000 0.000 0.274 23 E C -0.524 176.115 176.600 0.066 0.000 0.896 23 E CA -0.397 56.029 56.400 0.045 0.000 0.788 23 E CB 1.555 31.283 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.619 121.264 118.600 0.076 0.000 2.423 24 c HA 0.497 5.067 4.570 -0.000 0.000 0.378 24 c C -0.436 173.765 174.090 0.184 0.000 1.244 24 c CA -0.598 55.796 56.329 0.109 0.000 1.978 24 c CB 0.519 43.074 42.510 0.075 0.000 2.252 24 c HN 0.729 nan 8.230 nan 0.000 0.526 25 F N 2.493 122.456 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.327 176.145 175.800 0.029 0.000 1.122 25 F CA -0.628 57.390 58.000 0.029 0.000 1.129 25 F CB 0.058 39.070 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.290 126.473 120.400 -0.362 0.000 2.339 26 D HA 0.063 4.703 4.640 -0.000 0.000 0.256 26 D C 1.133 177.088 176.300 -0.574 0.000 1.214 26 D CA 0.198 54.000 54.000 -0.330 0.000 0.877 26 D CB 0.920 41.608 40.800 -0.187 0.000 1.111 26 D HN 0.718 nan 8.370 nan 0.000 0.478 27 L N 3.840 124.850 121.223 -0.355 0.000 2.376 27 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 27 L C 2.085 178.839 176.870 -0.193 0.000 1.133 27 L CA 0.246 54.915 54.840 -0.285 0.000 0.816 27 L CB -0.078 41.922 42.059 -0.098 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.135 119.993 121.223 -0.157 0.000 2.249 28 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 28 L C 1.844 178.659 176.870 -0.093 0.000 1.090 28 L CA 1.371 56.154 54.840 -0.096 0.000 0.802 28 L CB 0.203 42.223 42.059 -0.065 0.000 0.947 28 L HN -0.070 nan 8.230 nan 0.000 0.453 29 V N -0.446 119.396 119.914 -0.119 0.000 3.660 29 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 29 V C 0.625 176.663 176.094 -0.092 0.000 1.317 29 V CA -0.154 62.114 62.300 -0.054 0.000 1.097 29 V CB -0.574 31.259 31.823 0.016 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.779 121.116 120.500 -0.272 0.000 3.416 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.263 30 R C -0.075 176.121 176.300 -0.172 0.000 1.053 30 R CA 0.625 56.539 56.100 -0.309 0.000 0.705 30 R CB -2.458 27.802 30.300 -0.067 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.723 117.200 119.070 -0.245 0.000 2.949 31 H HA 0.446 5.002 4.556 -0.000 0.000 0.310 31 H C -0.315 175.068 175.328 0.092 0.000 1.405 31 H CA -0.529 55.527 56.048 0.013 0.000 1.253 31 H CB 2.065 31.812 29.762 -0.025 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.555 121.389 118.600 0.390 0.000 2.298 32 c HA 0.558 5.128 4.570 -0.000 0.000 0.323 32 c C -0.178 173.982 174.090 0.116 0.000 1.284 32 c CA -0.593 55.893 56.329 0.262 0.000 1.577 32 c CB -0.384 42.264 42.510 0.229 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.140 121.097 119.914 0.073 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.143 176.250 176.094 0.021 0.000 1.120 33 V CA -0.940 61.369 62.300 0.016 0.000 0.980 33 V CB 1.259 33.072 31.823 -0.017 0.000 1.033 33 V HN 1.070 nan 8.190 nan 0.000 0.429 34 A N 1.228 124.052 122.820 0.007 0.000 2.573 34 A HA 0.127 4.447 4.320 -0.000 0.000 0.250 34 A C 1.293 178.883 177.584 0.011 0.000 1.049 34 A CA 0.603 52.646 52.037 0.009 0.000 0.767 34 A CB -0.594 18.406 19.000 0.001 0.000 0.965 34 A HN 1.382 nan 8.150 nan 0.000 0.514 35 c N 2.621 121.232 118.600 0.018 0.000 2.413 35 c HA -0.075 4.495 4.570 -0.000 0.000 0.292 35 c C 2.520 176.615 174.090 0.009 0.000 1.435 35 c CA 0.922 57.261 56.329 0.018 0.000 1.791 35 c CB -1.645 40.878 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.287 109.090 108.800 0.005 0.000 2.534 36 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 36 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 36 G C 1.447 176.346 174.900 -0.002 0.000 1.128 36 G CA 0.306 45.407 45.100 0.002 0.000 0.784 36 G HN 0.567 nan 8.290 nan 0.000 0.542 37 L N -0.695 120.526 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.049 54.884 54.840 -0.009 0.000 0.793 37 L CB -0.115 41.935 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.093 121.313 121.223 -0.005 0.000 2.296 38 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.063 54.774 54.840 -0.005 0.000 0.812 38 L CB 1.490 43.547 42.059 -0.005 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.652 122.151 120.500 -0.001 0.000 2.215 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.336 39 R C -0.515 175.787 176.300 0.002 0.000 0.996 39 R CA -0.404 55.697 56.100 0.001 0.000 0.847 39 R CB 0.843 31.142 30.300 -0.000 0.000 1.127 39 R HN 0.685 nan 8.270 nan 0.000 0.465 40 T N 1.003 115.560 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 40 T C -1.530 173.174 174.700 0.007 0.000 1.011 40 T CA -1.454 60.650 62.100 0.007 0.000 0.975 40 T CB 1.352 70.227 68.868 0.010 0.000 0.962 40 T HN 0.282 nan 8.240 nan 0.000 0.448 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.005 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000